Various fixes to improve robustness of workchain inputs validation (#31)

* Small fix to improve robustness

* Print less warnings

* Add warning for bands_kpoints

src/aiida_wannier90_workflows/workflows/optimize.py

@@ -31,11 +31,12 @@ def validate_inputs(inputs, ctx=None):  # pylint: disable=unused-argument
 
     parameters = inputs["wannier90"]["wannier90"]["parameters"].get_dict()
 
-    if inputs["optimize_disproj"]:
+    optimize_disproj = inputs.get("optimize_disproj", True)
+    if optimize_disproj:
         if all(_ not in parameters for _ in ("dis_proj_min", "dis_proj_max")):
             return "Trying to optimize dis_proj_min/max but no dis_proj_min/max in wannier90 parameters?"
 
-    if "optimize_reference_bands" in inputs and not inputs["optimize_disproj"]:
+    if "optimize_reference_bands" in inputs and not optimize_disproj:
         warnings.warn(
             "`optimize_reference_bands` is provided but `optimize_disproj = False`?"
         )
@@ -46,22 +47,24 @@ def validate_inputs(inputs, ctx=None):  # pylint: disable=unused-argument
     ):
         return "No `optimize_reference_bands` but `optimize_bands_distance_threshold` is set?"
 
-    if inputs["separate_plotting"]:
-        plot_inputs = [
-            parameters.get(_, False)
-            for _ in Wannier90OptimizeWorkChain._WANNIER90_PLOT_INPUTS  # pylint: disable=protected-access
-        ]
+    separate_plotting = inputs.get("separate_plotting", False)
+    plot_inputs = [
+        parameters.get(_, False)
+        # for _ in Wannier90OptimizeWorkChain._WANNIER90_PLOT_INPUTS  # pylint: disable=protected-access
+        for _ in ["wannier_plot"]
+    ]
+    if separate_plotting:
         if not any(plot_inputs):
             return (
                 "Trying to separate plotting routines but no "
                 f"{'/'.join(Wannier90OptimizeWorkChain._WANNIER90_PLOT_INPUTS)} in wannier90 parameters?"  # pylint: disable=protected-access
             )
-
-    if inputs["optimize_disproj"] and not inputs["separate_plotting"]:
-        warnings.warn(
-            "`optimize_disproj = True` but `separate_plotting = False`. For optimizing projectability "
-            "disentanglement, it is highly recommended to run the plotting mode in a separate step."
-        )
+    else:
+        if optimize_disproj and any(plot_inputs):
+            warnings.warn(
+                "`optimize_disproj = True` but `separate_plotting = False`. For optimizing projectability "
+                "disentanglement, it is highly recommended to run the plotting mode in a separate step."
+            )
 
     return None
 
@@ -262,6 +265,11 @@ def get_builder_from_protocol(  # pylint: disable=arguments-differ
         )
 
         kwargs.setdefault("projection_type", WannierProjectionType.ATOMIC_PROJECTORS_QE)
+        if reference_bands and kwargs.get("bands_kpoints", None) is None:
+            warnings.warn(
+                "It is recommended to provide both `reference_bands` and `bands_kpoints` so that"
+                " the seekpath step can be skipped."
+            )
         parent_builder = super().get_builder_from_protocol(codes, structure, **kwargs)
 
         if reference_bands is not None:

src/aiida_wannier90_workflows/workflows/wannier90.py

@@ -396,6 +396,7 @@ def get_builder_from_protocol(  # pylint: disable=unused-argument
             projection_type=projection_type,
             disentanglement_type=disentanglement_type,
             frozen_type=frozen_type,
+            pseudo_family=pseudo_family,
         )
         # Remove workchain excluded inputs
         wannier_builder["wannier90"].pop("structure", None)